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- 2025
-
Mark
Metal preference of glyoxalase II, a quantum mechanics/molecular mechanics study
Shirazi, Javad ; Jafari, Sonia ; Ryde, Ulf LU
and Irani, Mehdi
LU
(2025)
In Dalton Transactions
54(14).
p.5779-5795
- Contribution to journal › Article
-
Mark
Enzyme Enhancement Through Computational Stability Design Targeting NMR-Determined Catalytic Hotspots
Gutierrez-Rus, Luis I. ; Vos, Eva ; Pantoja-Uceda, David ; Hoffka, Gyula LU ; Gutierrez-Cardenas, Jose ; Ortega-Muñoz, Mariano ; Risso, Valeria A. ; Jimenez, Maria Angeles ; Kamerlin, Shina C.L. LU
and Sanchez-Ruiz, Jose M.
(2025)
In Journal of the American Chemical Society
147(18).
p.14978-14996
- Contribution to journal › Article
-
Mark
Predicting Reduction Potentials of Blue Copper Proteins Using Quantum Mechanical Calculations
Dehabadi, Maryam Haji ; Irani, Mehdi LU and Ryde, Ulf LU
(2025)
In Inorganic Chemistry
64(8).
p.3917-3929
- Contribution to journal › Article
- 2024
-
Mark
Deeper Insight of the Conformational Ensemble of Intrinsically Disordered Proteins
Svensson, Oskar LU ; Bakker, Michael J. LU and Skepö, Marie LU
(2024)
In Journal of Chemical Information and Modeling
64(15).
p.6105-6114
- Contribution to journal › Article
-
Mark
Translocation of Antimicrobial Peptides across Model Membranes : The Role of Peptide Chain Length
Skog, Amanda E. LU ; Paracini, Nicolò ; Gerelli, Yuri and Skepö, Marie LU
(2024)
In Molecular Pharmaceutics
21(8).
p.4082-4097
- Contribution to journal › Article
-
Mark
Enhanced diffusion through multivalency
- Contribution to journal › Article
-
Mark
QM/MM Studies of Nitrogenase
Jiang, Hao LU
(2024)
- Thesis › Doctoral thesis (compilation)
-
Mark
An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
Forsman, Jan LU ; Ribar, David LU
and Woodward, Clifford E.
(2024)
In Physical Chemistry Chemical Physics
26(29).
p.19921-19933
- Contribution to journal › Article
-
Mark
Reaction Mechanism for CO Reduction by Mo-Nitrogenase Studied by QM/MM
- Contribution to journal › Article
-
Mark
Cluster Formation Induced by Local Dielectric Saturation in Restricted Primitive Model Electrolytes
Ribar, David LU
; Woodward, Clifford E.
; Nordholm, Sture
and Forsman, Jan
LU
(2024)
In The Journal of Physical Chemistry Letters
15(32).
p.8326-8333
- Contribution to journal › Article